2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine

C90H104Br4Ir2N2O4S-2 — CID 162290425

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine (PubChem CID 162290425) has the molecular formula C90H104Br4Ir2N2O4S-2 and a molecular weight of 2013.95 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine
• PubChem CID: 162290425
• Molecular Formula: C90H104Br4Ir2N2O4S-2
• Molecular Weight: 2013.95 g/mol
• Exact Mass: 2010.37
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine
• SMILES: CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C33H44Br2O2.C13H8NS.C11H8N.2Ir/c2*1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2*16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;1-6,8-9H;;/q;;2*-1
• InChIKey: DFYHSDBRWOXJEL-UHFFFAOYSA-N
• XLogP: 28.10
• TPSA: 94.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2013.95
LogP ≤ 5	28.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine (CID 162290425) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine is CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine?

The InChIKey is DFYHSDBRWOXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H44Br2O2.C13H8NS.C11H8N.2Ir/c2*1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2*16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;1-6,8-9H;;/q;;2*-1;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine has a molecular weight of 2013.95 g/mol, XLogP of 28.10, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione);bis(iridium);2-phenylpyridine is sourced from PubChem (CID 162290425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).